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Y2Al6Ge4Pd

Alexandria ALEX

Alex-ID: agm020056293 · Space group: R-3m (#166)

Basic Information

Formula
Y2Al6Ge4Pd
Alex-ID
agm020056293
Elements
4
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
262.30
ų
Cell a
17.1762
Å
Cell b
17.1762
Å
Cell c
17.1762
Å
α angle
14.11
°
β angle
14.11
°
γ angle
14.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Al6Ge4Pd
Y
2.00 · 15.4%
Al
6.00 · 46.2%
Ge
4.00 · 30.8%
Pd
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4945
eV/atom
Corrected total energy
-65.4906
eV
Raw total energy
-65.4906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0311
eV
DOS at Fermi level
2.7805
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D6_19_spg166

Decomposition

Y2Al6Ge4Pd

Computed at

2025-03-02 07:09:39

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020056293).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm020056293
data_agm020056293
_cell_length_a     17.17623
_cell_length_b     17.17623
_cell_length_c     17.17623
_cell_angle_alpha  14.11476
_cell_angle_beta   14.11476
_cell_angle_gamma  14.11476
_cell_volume       262.30323
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Y1 Y 0.43405 0.43405 0.43405 1.00000
  Y2 Y 0.56595 0.56595 0.56595 1.00000
  Al1 Al 0.68190 0.68190 0.68190 1.00000
  Al2 Al 0.95014 0.95014 0.95014 1.00000
  Al3 Al 0.04986 0.04986 0.04986 1.00000
  Al4 Al 0.31810 0.31810 0.31810 1.00000
  Al5 Al 0.18519 0.18519 0.18519 1.00000
  Al6 Al 0.81481 0.81481 0.81481 1.00000
  Ge1 Ge 0.13501 0.13501 0.13501 1.00000
  Ge2 Ge 0.73419 0.73419 0.73419 1.00000
  Ge3 Ge 0.86499 0.86499 0.86499 1.00000
  Ge4 Ge 0.26581 0.26581 0.26581 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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